N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide

C28H26N6O6S — CID 176543843

IUPACN-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
SMILESCCOC1=NC(c2nc3nc(COCc4ccccc4)c(NS(C)(=O)=O)nc3n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C28H26N6O6S/c1-4-40-23-15-8-12-19(29-23)27-32-26-28(34(27)24-21(35)13-9-14-22(24)38-2)31-25(33-41(3,36)37)20(30-26)17-39-16-18-10-6-5-7-11-18/h5-7,9-11,13-15,35H,4,16-17H2,1-3H3,(H,31,33)
InChIKeyUKBNUDISXPZFKW-UHFFFAOYSA-N
MW574.62 g/mol
LogP3.72
Rot. Bonds10

About N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide

N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide (PubChem CID 176543843) has the molecular formula C28H26N6O6S and a molecular weight of 574.62 g/mol. Its IUPAC name is N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
PubChem CID176543843
Molecular FormulaC28H26N6O6S
Molecular Weight574.62 g/mol
Exact Mass574.16
IUPAC NameN-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
SMILESCCOC1=NC(c2nc3nc(COCc4ccccc4)c(NS(C)(=O)=O)nc3n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C28H26N6O6S/c1-4-40-23-15-8-12-19(29-23)27-32-26-28(34(27)24-21(35)13-9-14-22(24)38-2)31-25(33-41(3,36)37)20(30-26)17-39-16-18-10-6-5-7-11-18/h5-7,9-11,13-15,35H,4,16-17H2,1-3H3,(H,31,33)
InChIKeyUKBNUDISXPZFKW-UHFFFAOYSA-N
XLogP3.72
TPSA150.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide?
The IUPAC name of N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide (CID 176543843) is N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide is CCOC1=NC(c2nc3nc(COCc4ccccc4)c(NS(C)(=O)=O)nc3n2-c2c(O)cccc2OC)=C=C=C1.
What is the InChIKey of N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide?
The InChIKey is UKBNUDISXPZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O6S/c1-4-40-23-15-8-12-19(29-23)27-32-26-28(34(27)24-21(35)13-9-14-22(24)38-2)31-25(33-41(3,36)37)20(30-26)17-39-16-18-10-6-5-7-11-18/h5-7,9-11,13-15,35H,4,16-17H2,1-3H3,(H,31,33).
What are the key properties of N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide?
N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide has a molecular weight of 574.62 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide is sourced from PubChem (CID 176543843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).